[gmx-users] Simulation of Ethanol

André Farias de Moura moura at ufscar.br
Tue May 26 16:10:51 CEST 2015

hard to say anything without actually seeing topology and run parameters.

On Tue, May 26, 2015 at 10:50 AM, mohsen shahlaei <mohsenshahlaei at yahoo.com>

> Dear All,I am intending to simulate the pure ethanol box. I considered
> density of natural ethanol (789 kg / m3) and generate a box of pure ethanol
> using gmx genconf. after ending MD production, with NPT ensemble and P = 1
> bar and T = 298, I have encountered a strange behavior, The average density
> value of system is about 1610 kg /m3!!!. the box size is changed and is
> smaller than starting box and nvt box.   Mohsen
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Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090

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